Search
Add filters:
Use filters to refine the search results.
Item hits:
Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
28-Aug-2021 | Co_pbp_4_VAC_HS | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | UTPSSh | 6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) GEN | -1820.53794576; Eh | ||||
28-Aug-2021 | Co_oct_desorbed_3_oh4_LS | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | UTPSSh | 6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) GEN | -1758.46530176; Eh | ||||
28-Aug-2021 | Co_oct_desorbed_1_OH_LS-fromOOHb | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | UTPSSh | 6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) GEN | -1927.67847209; Eh | ||||
28-Aug-2021 | Co_3a1_9_OH_LS | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | UTPSSh | 6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) GEN | -1647.49394981; Eh | ||||
28-Aug-2021 | Co_3a1_8_oxo_LS | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | UTPSSh | 6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) GEN | -1800.48550290; Eh | ||||
28-Aug-2021 | Co_3a1_29_O_HS | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | UTPSSh | 6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) GEN | -1494.84829615; Eh | ||||
28-Aug-2021 | Co_3a1_27_oxo_LS | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | UTPSSh | 6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) GEN | -1510.88197607; Eh | ||||
28-Aug-2021 | Co_3a1_26_OH_LS | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | UTPSSh | 6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) GEN | -1665.21478790; Eh | ||||
28-Aug-2021 | Co_3a1_25_O_LS | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | UTPSSh | 6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) GEN | -1680.54610935; Eh | ||||
28-Aug-2021 | Co_3a1_20_O_HS | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | UTPSSh | 6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) GEN | -1723.50751969; Eh |
Results 401-410 of 1523 (Search time: 0.003 seconds).
Discover
Subject
- 999 Density functional calculations
- 885 Water splitting
- 185 Arynes
- 185 C-H activation
- 185 DFT
- 185 Palladium
- 151 Amides
- 128 Iron
- 123 Molybdenum
- 120 Heterogeneous catalysis
- next >
Program name
- 1523 Gaussian
Calculation type